[6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate

C23H30O14 — CID 85293804

About [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate

[6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate (PubChem CID 85293804) has the molecular formula C23H30O14 and a molecular weight of 530.48 g/mol. Its IUPAC name is [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate
• PubChem CID: 85293804
• Molecular Formula: C23H30O14
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.16
• IUPAC Name: [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C(O)(CO)C2O)ccc1O
• InChI: InChI=1S/C23H30O14/c1-33-12-6-9(2-3-11(12)26)20(31)36-18-10-4-5-34-21(14(10)23(32,8-25)19(18)30)37-22-17(29)16(28)15(27)13(7-24)35-22/h2-6,10,13-19,21-22,24-30,32H,7-8H2,1H3
• InChIKey: OZRYKRPEVXHYIF-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate?

The IUPAC name of [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate (CID 85293804) is [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate.

What is the SMILES notation for [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate?

The canonical SMILES for [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C(O)(CO)C2O)ccc1O.

What is the InChIKey of [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate?

The InChIKey is OZRYKRPEVXHYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O14/c1-33-12-6-9(2-3-11(12)26)20(31)36-18-10-4-5-34-21(14(10)23(32,8-25)19(18)30)37-22-17(29)16(28)15(27)13(7-24)35-22/h2-6,10,13-19,21-22,24-30,32H,7-8H2,1H3.

What are the key properties of [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate?

[6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate has a molecular weight of 530.48 g/mol, XLogP of -3.06, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 85293804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).